Oxonium 2-{[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate hydrate (1:1:1)

More details:

• Systematic name

  Oxonium 2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate hydrate (1:1:1)

• SMILES

  C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[OH3+].O

• Std. InChi

  InChI=1S/C26H45NO6S.2H2O/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);2*1H2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1

• Std. InChIKey

  BNXLUNVCHFIPFY-GUBAPICVSA-N

• Cite this record

  CSID:30653682, http://www.chemspider.com/Chemical-Structure.30653682.html (accessed 03:55, Apr 27, 2024)